CID 135465850

Chembl138165

Structural Information

Molecular Formula
C9H5ClN4O2
SMILES
C1=CC2=C(C=C1Cl)[N+](=C(C(=[N+]2[O-])N)C#N)[O-]
InChI
InChI=1S/C9H5ClN4O2/c10-5-1-2-6-7(3-5)13(15)8(4-11)9(12)14(6)16/h1-3H,12H2
InChIKey
AABOYDZVDKHWOI-UHFFFAOYSA-N
Compound name
3-amino-7-chloro-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

236.0101 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.01738 157.2
[M+Na]+ 258.99932 168.5
[M-H]- 235.00282 155.7
[M+NH4]+ 254.04392 169.7
[M+K]+ 274.97326 154.3
[M+H-H2O]+ 219.00736 153.0
[M+HCOO]- 281.00830 169.0
[M+CH3COO]- 295.02395 187.7
[M+Na-2H]- 256.98477 164.7
[M]+ 236.00955 149.0
[M]- 236.01065 149.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.